N-[(1S)-1-(1H-1,3-benzodiazol-2-yl)butyl]benzamide

• ChemBase ID: 192244
• Molecular Formular: C18H19N3O
• Molecular Mass: 293.36296
• Monoisotopic Mass: 293.15281224
• SMILES: c1(nc2c([nH]1)cccc2)[C@@H](NC(=O)c1ccccc1)CCC
• Canonical SMILES: CCC[C@@H](c1nc2c([nH]1)cccc2)NC(=O)c1ccccc1
• InChI: InChI=1S/C18H19N3O/c1-2-8-16(21-18(22)13-9-4-3-5-10-13)17-19-14-11-6-7-12-15(14)20-17/h3-7,9-12,16H,2,8H2,1H3,(H,19,20)(H,21,22)/t16-/m0/s1
• InChIKey: BKFBGAGULYVCCT-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S)-1-(1H-1,3-benzodiazol-2-yl)butyl]benzamide
• IUPAC Traditional name: N-[(1S)-1-(1H-1,3-benzodiazol-2-yl)butyl]benzamide

Database IDs

• PubChem SID: 164248154
• PubChem CID: 906123

CALCULATED PROPERTIES

• Acid pKa: 11.395726
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.5591109
• LogD (pH = 7.4): 3.6657157
• Log P: 3.6673152
• Molar Refractivity: 86.5021 cm^3
• Polarizability: 34.46846 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds